DATCOMBINE manual

datcombine

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Manual

Manual

The following sections shortly describe how to run DATCOMBINE from the command-line on any of the supported platforms, the required input and the produced output files.

Introduction

DATCOMBINE may be used to combine two and more data files, be it from multiple instruments, multiple setups (batch/SEC, SAXS/WAXS), multiple concentrations or a combination thereof.

Experimental data may come with different angular vectors, therefore a template is required and the data re-binned to this template. Outliers, defined either as "unlikely given all data", i.e. outside a consensus distribution, or "non-informative given all data", i.e. those with large error estimates, may be removed. The combine data is provided as an output fo datcombine.

Running datcombine

Usage:

$ datcombine [OPTIONS] <TEMPLATE> <DATAFILE(S)>

OPTIONS known by DATCOMBINE are described in next section, the required TEMPLATE and DATAFILE arguments in the section on input files.

Command-line arguments and options

DATCOMBINE requires the following command line arguments:

Argument	Description
`TEMPLATE`	Angular grid template
`DATAFILE(S)`	Data files to combine

Absolute as well as relative paths to data files are accepted. Up to one of the input files may also be given as '-', in this case input is read from stdin instead of a file.

DATCOMBINE recognizes following command-line options:

Short option	Long option	Description
	`--smin=<S>`	Minimum scattering angle for adjust (default: 0.0)
	`--smax=<S>`	Maximum scattering angle for adjust (default: unlimited)
	`--disable-filters`	Do not apply any of the available filters
	`--error-filter=<y\|n>`	Discard data points with large/uninformative errors (default: yes)
	`--outlier-filter=<y\|n>`	Discard intensity outliers with median-filter (default: yes)
`-o`	`--output=<FILE>`	Specify a `FILE` where to write the merged data to, the `FILE` may contain relative or absolute path components. By default the result is written to stdout.
	`--verbose`	Print progress information to stdout
`-v`	`--version`	Print version information and exit.
`-h`	`--help`	Print a summary of arguments and options and exit.

datcombine input files

Input files for DATCOMBINE may be in any of the supported data formats as long as scattering vector, experimental intensity and errors are available. All data has to be scaled to the same angular units (inv. Angstrom or inv. nanometer).

For the template file, a single column of angular values in is required. The angular units have to match the experimental data.

datcombine output files

The produced output file contains combined data from the given data sets.